Relativistic LMTO method for systems of light elements

This paper reviews the theoretical background of an approximate treatment of relativistic effects within the tight-binding (TB) linear muffin-tin orbital (LMTO) method for ab-initio electronic structure calculations of solids. The formalism employs two-component spinors and an orbital basis set of t...

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Bibliographic Details
Published inPhilosophical magazine (2003. Print) Vol. 88; no. 18-20; pp. 2787 - 2798
Main Authors Turek, I., Drchal, V., Kudrnovský, J.
Format Journal Article Conference Proceeding
LanguageEnglish
Published Abingdon Taylor & Francis Group 21.06.2008
Taylor & Francis
Subjects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
density functional theory
Electron states
electronic structure calculations
Exact sciences and technology
itinerant magnetism
Methods of electronic structure calculations
Physics
random alloys
relativistic effects
spin-orbit interaction
Electronic structure
Reviews
Tight binding approximation
Ab initio calculations
Relativistic effect
Solid structure
LMTO method
Physical Sciences
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Summary:This paper reviews the theoretical background of an approximate treatment of relativistic effects within the tight-binding (TB) linear muffin-tin orbital (LMTO) method for ab-initio electronic structure calculations of solids. The formalism employs two-component spinors and an orbital basis set of the scalar-relativistic approximation. The developed theory is applied to selected metallic systems and its results are compared to those of a fully relativistic TB-LMTO method.
ISSN:1478-6435
1478-6443
1478-6433
DOI:10.1080/14786430802232553